< Back to small molecule database

US11447493, Example 50

E3L027552
Internal ID: BDB027552
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027552/BDB027552.sdf
Basic Properties
Compound ID
E3L027552
Internal ID
BDB027552
Molecular formula
C21H22N6O2
Molecular weight
390.447000
Exact mass
390.180424
XLogP
2.6999
TPSA
100.1100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
DKNAZEYWKWYKJO-QGZVFWFLSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1
Aliases
BDBM572085 (preferred) US11447493, Example 50 (source_name) BDBM572085 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM572085 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572085 Open - 10.7270/Q2CF9TBB
PubChem CID156086907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027552/BDB027552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027552/BDB027552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027552/BDB027552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027552/BDB027552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027552/BDB027552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572085 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1